Consensus flow list

Identity

Type
Neutral molecule
CAS
14901-07-6
EC
238-969-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PSQYTAPXSHCGMF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3
IUPAC name chemrof:IUPAC_name 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one
Molecular formula chemrof:molecular_formula C13H20O
Molecular mass chemrof:molecular_mass 192.302
Monoisotopic mass chemrof:monoisotopic_mass 192.151415
SMILES string chemrof:smiles_string CC(=O)C=CC1=C(C)CCCC1(C)C

Known URLs

9

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=14901-07-6 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.035.412 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9025451 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184146 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/beta-ionone enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0249136 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=130624 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/26955 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27190018 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
afbca3e3-8ad2-4642-9384-5910b0e2461c Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c21658db-4f61-4644-bea5-f7483284443c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
85e51cd9-c12c-4e92-b106-315b3bcc1c41 Environmental → Air → Indoor EF 3.1 kg 2
f794f605-52c7-4d31-9ba4-1a6ffe8e5ea9 Environmental → Air → Long-term EF 3.1 kg 0
231657d0-7c10-4497-b642-d76780003042 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
8d99a095-63d1-46f7-b32f-8c4f6dbbdc84 Environmental → Air → Unknown EF 3.1 kg 2
de26df1e-c56f-4074-b9de-372bda76ec23 Environmental → Ground → Agricultural EF 3.1 kg 2
d32d4b47-e663-43ce-a0c1-7f26b9c1b815 Environmental → Ground → Non-agricultural EF 3.1 kg 2
08f07b93-88d0-4d1f-94d3-ed38c1e3d11f Environmental → Ground → Unknown EF 3.1 kg 2
418434e3-bfb2-457d-b407-4e97c9775760 Environmental → Water → Long-term EF 3.1 kg 0
e6a532a6-60d6-4792-bd1f-36d5866f43f4 Environmental → Water → Ocean EF 3.1 kg 2
217a7264-4369-4bdb-a027-f638eea94a2e Environmental → Water → Surface water EF 3.1 kg 2
d58b9bad-c315-4088-aa1a-f4186e9dd577 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-035c333a44429a6f",
  "prefLabel": [
    {
      "@value": "4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=14901-07-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one",
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        ],
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  ],
  "properties": {
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      "attested_by": {
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    "https://w3id.org/chemrof/molecular_mass": {
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      "attested_by": {
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      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
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      "@value": [
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      ],
      "provenance": [
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      "attested_by": {
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  },
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    },
    {
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  "@type": [
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}

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